3-(butylamino)but-3-ene-1-thiol

C8H17NS — CID 130374717

IUPAC3-(butylamino)but-3-ene-1-thiol
SMILESC=C(CCS)NCCCC
InChIInChI=1S/C8H17NS/c1-3-4-6-9-8(2)5-7-10/h9-10H,2-7H2,1H3
InChIKeyUCQWNFKZSHMELV-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.21
Rot. Bonds6

About 3-(butylamino)but-3-ene-1-thiol

3-(butylamino)but-3-ene-1-thiol (PubChem CID 130374717) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 3-(butylamino)but-3-ene-1-thiol.

Molecular Properties

Compound Name3-(butylamino)but-3-ene-1-thiol
PubChem CID130374717
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name3-(butylamino)but-3-ene-1-thiol
SMILESC=C(CCS)NCCCC
InChIInChI=1S/C8H17NS/c1-3-4-6-9-8(2)5-7-10/h9-10H,2-7H2,1H3
InChIKeyUCQWNFKZSHMELV-UHFFFAOYSA-N
XLogP2.21
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(butylamino)but-3-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)but-3-ene-1-thiol?
The IUPAC name of 3-(butylamino)but-3-ene-1-thiol (CID 130374717) is 3-(butylamino)but-3-ene-1-thiol.
What is the SMILES notation for 3-(butylamino)but-3-ene-1-thiol?
The canonical SMILES for 3-(butylamino)but-3-ene-1-thiol is C=C(CCS)NCCCC.
What is the InChIKey of 3-(butylamino)but-3-ene-1-thiol?
The InChIKey is UCQWNFKZSHMELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-3-4-6-9-8(2)5-7-10/h9-10H,2-7H2,1H3.
What are the key properties of 3-(butylamino)but-3-ene-1-thiol?
3-(butylamino)but-3-ene-1-thiol has a molecular weight of 159.30 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)but-3-ene-1-thiol is sourced from PubChem (CID 130374717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).